benzyl 2-[(1S,4R,5S)-1-methyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate

C15H18O5 — CID 134928065

IUPACbenzyl 2-[(1S,4R,5S)-1-methyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
SMILESC[C@]12CC[C@H](O1)[C@@H](CC(=O)OCc1ccccc1)OO2
InChIInChI=1S/C15H18O5/c1-15-8-7-12(18-15)13(19-20-15)9-14(16)17-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+,15-/m0/s1
InChIKeyGUGMNXSMBFTBCD-GUTXKFCHSA-N
MW278.30 g/mol
LogP2.35
Rot. Bonds4

About benzyl 2-[(1S,4R,5S)-1-methyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate

benzyl 2-[(1S,4R,5S)-1-methyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate (PubChem CID 134928065) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is benzyl 2-[(1S,4R,5S)-1-methyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(1S,4R,5S)-1-methyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
PubChem CID134928065
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namebenzyl 2-[(1S,4R,5S)-1-methyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
SMILESC[C@]12CC[C@H](O1)[C@@H](CC(=O)OCc1ccccc1)OO2
InChIInChI=1S/C15H18O5/c1-15-8-7-12(18-15)13(19-20-15)9-14(16)17-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+,15-/m0/s1
InChIKeyGUGMNXSMBFTBCD-GUTXKFCHSA-N
XLogP2.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze benzyl 2-[(1S,4R,5S)-1-methyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate with MolForge

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Related Compounds

benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
CID 11172363
ethyl 2-[(1S,4S,5R)-1-propan-2-yl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
CID 101432607
benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
benzyl 2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]acetate
CID 154722542
benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate
CID 170244870
benzyl 2-[1-(methylamino)cyclohexyl]acetate
CID 65240649
benzyl 2-(2-oxooxolan-3-yl)acetate
CID 91271905
benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate
CID 146647630
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate
CID 101009907
benzyl 4'-(2-ethoxy-2-oxoethyl)spiro[4,5,7-trioxatricyclo[6.3.1.13,10]tridecane-6,1'-cyclohexane]-1-carboxylate
CID 167276511
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1S,4R,5S)-1-methyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate?
The IUPAC name of benzyl 2-[(1S,4R,5S)-1-methyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate (CID 134928065) is benzyl 2-[(1S,4R,5S)-1-methyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate.
What is the SMILES notation for benzyl 2-[(1S,4R,5S)-1-methyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate?
The canonical SMILES for benzyl 2-[(1S,4R,5S)-1-methyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate is C[C@]12CC[C@H](O1)[C@@H](CC(=O)OCc1ccccc1)OO2.
What is the InChIKey of benzyl 2-[(1S,4R,5S)-1-methyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate?
The InChIKey is GUGMNXSMBFTBCD-GUTXKFCHSA-N. The full InChI is InChI=1S/C15H18O5/c1-15-8-7-12(18-15)13(19-20-15)9-14(16)17-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+,15-/m0/s1.
What are the key properties of benzyl 2-[(1S,4R,5S)-1-methyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate?
benzyl 2-[(1S,4R,5S)-1-methyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate has a molecular weight of 278.30 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1S,4R,5S)-1-methyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate is sourced from PubChem (CID 134928065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).